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1-[(4-Phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (HCID 9796328)|Huagongshe
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Compound
1-[(4-Phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
HCID
9796328
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Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
O=C1CC(S)CN1Cc1ccc(Oc2ccccc2)cc1
InChIKey
QNMXJOIHULVWMU-UHFFFAOYSA-N
Molecular formula
C17H17NO2S
Average molar mass
299.4 g/mol
Monoisotopic mass
299.09799996
Names & identifiers
Preferred name
1-[(4-Phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
IUPAC
1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
Names & synonyms
SCHEMBL6157651
Database identifiers
PubChem CID
9796328
Properties
Computed structural properties
XLogP
2.8
Topological polar surface area
30.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
21
Formal charge
0
Complexity
349
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Show all 8 / 8
Related reactions
9 records
New reaction record
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As reactant
As product
As reagent
As catalyst
As solvent
HRID
159849
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID
699892
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
937501
As reactant
Validation data from https://doi.org/10.1039/C8SC04228D
HRID
954893
As reactant
Validation data from https://doi.org/10.1039/C8SC04228D
HRID
1141616
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID
1145611
As product
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID
1229244
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID
1236301
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
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